On the need for an international effort to capture, share and use crystallization screening data.
When crystallization screening is conducted many outcomes are observed but typically the only trial recorded in the literature is the condition that yielded the crystal(s) used for subsequent diffraction studies. The initial hit that was optimized and the results of all the other trials are lost. Th...
| Main Authors: | , , , , , , , , , , , , , , |
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| Format: | Journal article |
| Sprog: | English |
| Udgivet: |
2012
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| _version_ | 1826267083363581952 |
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| author | Newman, J Bolton, E Müller-Dieckmann, J Fazio, V Gallagher, D Lovell, D Luft, JR Peat, T Ratcliffe, D Sayle, R Snell, E Taylor, K Vallotton, P Velanker, S von Delft, F |
| author_facet | Newman, J Bolton, E Müller-Dieckmann, J Fazio, V Gallagher, D Lovell, D Luft, JR Peat, T Ratcliffe, D Sayle, R Snell, E Taylor, K Vallotton, P Velanker, S von Delft, F |
| author_sort | Newman, J |
| collection | OXFORD |
| description | When crystallization screening is conducted many outcomes are observed but typically the only trial recorded in the literature is the condition that yielded the crystal(s) used for subsequent diffraction studies. The initial hit that was optimized and the results of all the other trials are lost. These missing results contain information that would be useful for an improved general understanding of crystallization. This paper provides a report of a crystallization data exchange (XDX) workshop organized by several international large-scale crystallization screening laboratories to discuss how this information may be captured and utilized. A group that administers a significant fraction of the world's crystallization screening results was convened, together with chemical and structural data informaticians and computational scientists who specialize in creating and analysing large disparate data sets. The development of a crystallization ontology for the crystallization community was proposed. This paper (by the attendees of the workshop) provides the thoughts and rationale leading to this conclusion. This is brought to the attention of the wider audience of crystallographers so that they are aware of these early efforts and can contribute to the process going forward. |
| first_indexed | 2024-03-06T20:48:45Z |
| format | Journal article |
| id | oxford-uuid:36d7d397-65d2-4d84-a065-e323616edc76 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T20:48:45Z |
| publishDate | 2012 |
| record_format | dspace |
| spelling | oxford-uuid:36d7d397-65d2-4d84-a065-e323616edc762022-03-26T13:40:29ZOn the need for an international effort to capture, share and use crystallization screening data.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:36d7d397-65d2-4d84-a065-e323616edc76EnglishSymplectic Elements at Oxford2012Newman, JBolton, EMüller-Dieckmann, JFazio, VGallagher, DLovell, DLuft, JRPeat, TRatcliffe, DSayle, RSnell, ETaylor, KVallotton, PVelanker, Svon Delft, FWhen crystallization screening is conducted many outcomes are observed but typically the only trial recorded in the literature is the condition that yielded the crystal(s) used for subsequent diffraction studies. The initial hit that was optimized and the results of all the other trials are lost. These missing results contain information that would be useful for an improved general understanding of crystallization. This paper provides a report of a crystallization data exchange (XDX) workshop organized by several international large-scale crystallization screening laboratories to discuss how this information may be captured and utilized. A group that administers a significant fraction of the world's crystallization screening results was convened, together with chemical and structural data informaticians and computational scientists who specialize in creating and analysing large disparate data sets. The development of a crystallization ontology for the crystallization community was proposed. This paper (by the attendees of the workshop) provides the thoughts and rationale leading to this conclusion. This is brought to the attention of the wider audience of crystallographers so that they are aware of these early efforts and can contribute to the process going forward. |
| spellingShingle | Newman, J Bolton, E Müller-Dieckmann, J Fazio, V Gallagher, D Lovell, D Luft, JR Peat, T Ratcliffe, D Sayle, R Snell, E Taylor, K Vallotton, P Velanker, S von Delft, F On the need for an international effort to capture, share and use crystallization screening data. |
| title | On the need for an international effort to capture, share and use crystallization screening data. |
| title_full | On the need for an international effort to capture, share and use crystallization screening data. |
| title_fullStr | On the need for an international effort to capture, share and use crystallization screening data. |
| title_full_unstemmed | On the need for an international effort to capture, share and use crystallization screening data. |
| title_short | On the need for an international effort to capture, share and use crystallization screening data. |
| title_sort | on the need for an international effort to capture share and use crystallization screening data |
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